Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of the ZnF molecule

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation ^2s+1λ^(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance R_e, the harmonic frequency ω_e, the static and transition dipole moment μ, the rotational constant B_e, and the electronic transition energy with respect to the ground state T_e are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A₂₁ and induced emission B21 ω coefficients, as well as the spontaneous radiative lifetime τ_spon, emission wavelength λ₂₁, and oscillator strength f₂₁. The ground state ionicity q_ionicity and equilibrium dissociation energy D_E,e are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.